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BioLiP

PDB CCD ID: 7AG
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N6 O3
InChI: InChI=1S/C24H28N6O3/c1-17(18-7-3-2-4-8-18)15-30-16-21(28-29-30)14-26-22(31)11-6-12-23(32)27-20-10-5-9-19(13-20)24(25)33/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H2,25,33)(H,26,31)(H,27,32)/t17-/m0/s1
InChIKey: SWMTYUKJYOOTOO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
CACTVS 3.385C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
OpenEye OEToolkits 2.0.5CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3
OpenEye OEToolkits 2.0.5C[C@@H](Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3
Name:~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
ZINC: ZINC000584905210
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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